2-(pyrimidin-2-ylamino)-4-tritylsulfanylbutanoic acid

C27H25N3O2S — CID 69052378

IUPAC2-(pyrimidin-2-ylamino)-4-tritylsulfanylbutanoic acid
SMILESO=C(O)C(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)Nc1ncccn1
InChIInChI=1S/C27H25N3O2S/c31-25(32)24(30-26-28-18-10-19-29-26)17-20-33-27(21-11-4-1-5-12-21,22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-16,18-19,24H,17,20H2,(H,31,32)(H,28,29,30)
InChIKeyYUJLUUXYLFQPEQ-UHFFFAOYSA-N
MW455.58 g/mol
LogP5.46
Rot. Bonds10

About 2-(pyrimidin-2-ylamino)-4-tritylsulfanylbutanoic acid

2-(pyrimidin-2-ylamino)-4-tritylsulfanylbutanoic acid (PubChem CID 69052378) has the molecular formula C27H25N3O2S and a molecular weight of 455.58 g/mol. Its IUPAC name is 2-(pyrimidin-2-ylamino)-4-tritylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(pyrimidin-2-ylamino)-4-tritylsulfanylbutanoic acid
PubChem CID69052378
Molecular FormulaC27H25N3O2S
Molecular Weight455.58 g/mol
Exact Mass455.17
IUPAC Name2-(pyrimidin-2-ylamino)-4-tritylsulfanylbutanoic acid
SMILESO=C(O)C(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)Nc1ncccn1
InChIInChI=1S/C27H25N3O2S/c31-25(32)24(30-26-28-18-10-19-29-26)17-20-33-27(21-11-4-1-5-12-21,22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-16,18-19,24H,17,20H2,(H,31,32)(H,28,29,30)
InChIKeyYUJLUUXYLFQPEQ-UHFFFAOYSA-N
XLogP5.46
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(pyrimidin-2-ylamino)-4-tritylsulfanylbutanoic acid?
The IUPAC name of 2-(pyrimidin-2-ylamino)-4-tritylsulfanylbutanoic acid (CID 69052378) is 2-(pyrimidin-2-ylamino)-4-tritylsulfanylbutanoic acid.
What is the SMILES notation for 2-(pyrimidin-2-ylamino)-4-tritylsulfanylbutanoic acid?
The canonical SMILES for 2-(pyrimidin-2-ylamino)-4-tritylsulfanylbutanoic acid is O=C(O)C(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)Nc1ncccn1.
What is the InChIKey of 2-(pyrimidin-2-ylamino)-4-tritylsulfanylbutanoic acid?
The InChIKey is YUJLUUXYLFQPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2S/c31-25(32)24(30-26-28-18-10-19-29-26)17-20-33-27(21-11-4-1-5-12-21,22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-16,18-19,24H,17,20H2,(H,31,32)(H,28,29,30).
What are the key properties of 2-(pyrimidin-2-ylamino)-4-tritylsulfanylbutanoic acid?
2-(pyrimidin-2-ylamino)-4-tritylsulfanylbutanoic acid has a molecular weight of 455.58 g/mol, XLogP of 5.46, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrimidin-2-ylamino)-4-tritylsulfanylbutanoic acid is sourced from PubChem (CID 69052378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).